3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine

C22H22FN5O — CID 154998794

IUPAC3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine
SMILESCNc1cn(C2CCCCO2)nc1-c1nc2c(-c3cccc(F)c3)cccc2[nH]1
InChIInChI=1S/C22H22FN5O/c1-24-18-13-28(19-10-2-3-11-29-19)27-21(18)22-25-17-9-5-8-16(20(17)26-22)14-6-4-7-15(23)12-14/h4-9,12-13,19,24H,2-3,10-11H2,1H3,(H,25,26)
InChIKeyLGKLVQNHZKGCQW-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.97
Rot. Bonds4

About 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine

3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine (PubChem CID 154998794) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine
PubChem CID154998794
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine
SMILESCNc1cn(C2CCCCO2)nc1-c1nc2c(-c3cccc(F)c3)cccc2[nH]1
InChIInChI=1S/C22H22FN5O/c1-24-18-13-28(19-10-2-3-11-29-19)27-21(18)22-25-17-9-5-8-16(20(17)26-22)14-6-4-7-15(23)12-14/h4-9,12-13,19,24H,2-3,10-11H2,1H3,(H,25,26)
InChIKeyLGKLVQNHZKGCQW-UHFFFAOYSA-N
XLogP4.97
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine?
The IUPAC name of 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine (CID 154998794) is 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine.
What is the SMILES notation for 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine?
The canonical SMILES for 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine is CNc1cn(C2CCCCO2)nc1-c1nc2c(-c3cccc(F)c3)cccc2[nH]1.
What is the InChIKey of 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine?
The InChIKey is LGKLVQNHZKGCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-24-18-13-28(19-10-2-3-11-29-19)27-21(18)22-25-17-9-5-8-16(20(17)26-22)14-6-4-7-15(23)12-14/h4-9,12-13,19,24H,2-3,10-11H2,1H3,(H,25,26).
What are the key properties of 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine?
3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine has a molecular weight of 391.45 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-N-methyl-1-(oxan-2-yl)pyrazol-4-amine is sourced from PubChem (CID 154998794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).